REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2i2r_1_H DATA FIRST_RESID 38 DATA SEQUENCE GLEQLEAQTN FTKRELQVLY RGFKNECPSG VVNEDTFKQI YAQFFPHGDA DATA SEQUENCE STYAHYLFNA FDTTQTGSVK FEDFVTALSI LLRGTVHEKL RWTFNLYDIN DATA SEQUENCE KDGYINKEEM MDIVKAIYDM MGAYTYPVLA EDTPRQHVDV FFQKMDKNKD DATA SEQUENCE GIVTLDEFLE SCQEDDNIMR SLQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 38 G HA2 0.000 nan 3.960 nan 0.000 0.244 38 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 38 G C 0.000 174.900 174.900 -0.001 0.000 0.946 38 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 39 L N 1.210 122.414 121.223 -0.031 0.000 2.056 39 L HA 0.239 4.576 4.340 -0.004 0.000 0.207 39 L C 2.171 179.057 176.870 0.027 0.000 1.078 39 L CA 2.602 57.438 54.840 -0.007 0.000 0.749 39 L CB -0.200 41.831 42.059 -0.047 0.000 0.901 39 L HN 0.766 nan 8.230 nan 0.000 0.433 40 E N -1.485 118.723 120.200 0.014 0.000 2.358 40 E HA -0.190 4.157 4.350 -0.004 0.000 0.195 40 E C 1.972 178.589 176.600 0.028 0.000 1.010 40 E CA 0.362 56.775 56.400 0.021 0.000 0.856 40 E CB 0.187 29.893 29.700 0.011 0.000 0.795 40 E HN 0.584 nan 8.360 nan 0.000 0.504 41 Q N 0.244 120.062 119.800 0.030 0.000 1.990 41 Q HA -0.092 4.245 4.340 -0.004 0.000 0.200 41 Q C 2.168 178.197 176.000 0.049 0.000 0.980 41 Q CA 1.162 56.985 55.803 0.034 0.000 0.832 41 Q CB -0.188 28.571 28.738 0.035 0.000 0.897 41 Q HN 0.276 nan 8.270 nan 0.000 0.427 42 L N 0.609 121.875 121.223 0.073 0.000 2.081 42 L HA -0.285 4.052 4.340 -0.004 0.000 0.212 42 L C 2.467 179.395 176.870 0.097 0.000 1.080 42 L CA 1.725 56.627 54.840 0.103 0.000 0.754 42 L CB -0.507 41.654 42.059 0.169 0.000 0.893 42 L HN 0.380 nan 8.230 nan 0.000 0.433 43 E N 0.397 120.650 120.200 0.087 0.000 2.058 43 E HA -0.253 4.095 4.350 -0.004 0.000 0.194 43 E C 2.155 178.783 176.600 0.046 0.000 0.997 43 E CA 1.531 57.978 56.400 0.079 0.000 0.801 43 E CB -0.058 29.680 29.700 0.063 0.000 0.746 43 E HN 0.419 nan 8.360 nan 0.000 0.450 44 A N 1.224 124.063 122.820 0.032 0.000 1.841 44 A HA -0.231 4.086 4.320 -0.004 0.000 0.214 44 A C 2.163 179.749 177.584 0.004 0.000 1.195 44 A CA 1.774 53.820 52.037 0.015 0.000 0.611 44 A CB -0.810 18.198 19.000 0.014 0.000 0.835 44 A HN 0.561 nan 8.150 nan 0.000 0.443 45 Q N 0.159 119.965 119.800 0.009 0.000 2.373 45 Q HA 0.098 4.435 4.340 -0.004 0.000 0.206 45 Q C 0.246 176.231 176.000 -0.024 0.000 0.942 45 Q CA 0.770 56.571 55.803 -0.003 0.000 0.953 45 Q CB -0.487 28.258 28.738 0.010 0.000 1.022 45 Q HN 0.600 nan 8.270 nan 0.000 0.502 46 T N -3.712 110.819 114.554 -0.039 0.000 2.778 46 T HA 0.324 4.672 4.350 -0.004 0.000 0.293 46 T C -0.306 174.284 174.700 -0.183 0.000 1.144 46 T CA -0.814 61.210 62.100 -0.127 0.000 1.010 46 T CB 0.955 69.752 68.868 -0.117 0.000 1.325 46 T HN 0.196 nan 8.240 nan 0.000 0.515 47 N N -0.683 117.775 118.700 -0.403 0.000 2.314 47 N HA 0.291 5.029 4.740 -0.004 0.000 0.200 47 N C -1.013 174.318 175.510 -0.300 0.000 1.135 47 N CA -0.183 52.653 53.050 -0.356 0.000 0.835 47 N CB -0.071 38.183 38.487 -0.389 0.000 0.989 47 N HN 0.312 nan 8.380 nan 0.000 0.478 48 F N 0.677 120.630 119.950 0.006 0.000 2.425 48 F HA 0.323 4.848 4.527 -0.003 0.000 0.331 48 F C 1.273 177.089 175.800 0.026 0.000 1.085 48 F CA -1.710 56.302 58.000 0.019 0.000 1.028 48 F CB 0.722 39.743 39.000 0.034 0.000 1.177 48 F HN -0.153 nan 8.300 nan 0.000 0.487 49 T N -1.392 113.311 114.554 0.248 0.000 2.849 49 T HA 0.252 4.600 4.350 -0.004 0.000 0.284 49 T C 1.179 175.955 174.700 0.128 0.000 1.004 49 T CA -0.782 61.401 62.100 0.139 0.000 1.021 49 T CB 1.065 69.991 68.868 0.097 0.000 1.013 49 T HN 0.597 nan 8.240 nan 0.000 0.527 50 K N 0.006 120.457 120.400 0.086 0.000 2.074 50 K HA -0.188 4.130 4.320 -0.004 0.000 0.209 50 K C 2.566 179.199 176.600 0.055 0.000 1.048 50 K CA 1.522 57.849 56.287 0.067 0.000 0.926 50 K CB -0.211 32.314 32.500 0.041 0.000 0.713 50 K HN 0.644 nan 8.250 nan 0.000 0.444 51 R N 1.482 122.009 120.500 0.046 0.000 2.112 51 R HA -0.222 4.116 4.340 -0.004 0.000 0.242 51 R C 1.886 178.203 176.300 0.029 0.000 1.137 51 R CA 2.184 58.304 56.100 0.033 0.000 0.944 51 R CB -0.107 30.211 30.300 0.030 0.000 0.857 51 R HN 0.256 nan 8.270 nan 0.000 0.435 52 E N 0.238 120.456 120.200 0.031 0.000 2.051 52 E HA -0.204 4.144 4.350 -0.004 0.000 0.192 52 E C 2.174 178.740 176.600 -0.057 0.000 0.991 52 E CA 1.480 57.861 56.400 -0.033 0.000 0.799 52 E CB -0.147 29.534 29.700 -0.031 0.000 0.748 52 E HN 0.357 nan 8.360 nan 0.000 0.449 53 L N 0.995 122.238 121.223 0.033 0.000 2.127 53 L HA -0.257 4.081 4.340 -0.004 0.000 0.211 53 L C 2.545 179.511 176.870 0.161 0.000 1.089 53 L CA 1.257 56.172 54.840 0.124 0.000 0.757 53 L CB -0.204 41.974 42.059 0.198 0.000 0.899 53 L HN 0.181 nan 8.230 nan 0.000 0.434 54 Q N -1.046 118.808 119.800 0.089 0.000 2.046 54 Q HA -0.181 4.157 4.340 -0.004 0.000 0.200 54 Q C 2.340 178.401 176.000 0.102 0.000 0.975 54 Q CA 1.607 57.458 55.803 0.081 0.000 0.836 54 Q CB -0.180 28.579 28.738 0.036 0.000 0.896 54 Q HN 0.351 nan 8.270 nan 0.000 0.428 55 V N 1.291 121.241 119.914 0.059 0.000 2.332 55 V HA -0.279 3.839 4.120 -0.004 0.000 0.248 55 V C 2.240 178.380 176.094 0.077 0.000 1.055 55 V CA 1.577 63.903 62.300 0.043 0.000 1.038 55 V CB -0.546 31.280 31.823 0.005 0.000 0.651 55 V HN 0.317 nan 8.190 nan 0.000 0.450 56 L N -1.544 119.740 121.223 0.102 0.000 1.994 56 L HA -0.224 4.114 4.340 -0.004 0.000 0.208 56 L C 2.469 179.548 176.870 0.350 0.000 1.071 56 L CA 2.146 57.110 54.840 0.207 0.000 0.745 56 L CB -0.699 41.458 42.059 0.163 0.000 0.892 56 L HN 0.345 nan 8.230 nan 0.000 0.431 57 Y N 0.766 121.197 120.300 0.219 0.000 2.165 57 Y HA -0.287 4.260 4.550 -0.006 0.000 0.286 57 Y C 2.781 178.663 175.900 -0.029 0.000 1.155 57 Y CA 1.613 59.665 58.100 -0.081 0.000 1.164 57 Y CB -0.107 38.095 38.460 -0.429 0.000 0.978 57 Y HN 0.000 nan 8.280 nan 0.000 0.513 58 R N -0.558 119.991 120.500 0.080 0.000 2.120 58 R HA -0.131 4.207 4.340 -0.004 0.000 0.234 58 R C 2.520 178.781 176.300 -0.064 0.000 1.123 58 R CA 0.922 57.022 56.100 0.001 0.000 0.975 58 R CB -0.887 29.436 30.300 0.037 0.000 0.866 58 R HN 0.520 nan 8.270 nan 0.000 0.446 59 G N 1.012 109.803 108.800 -0.014 0.000 2.511 59 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.216 59 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.216 59 G C 1.217 176.052 174.900 -0.107 0.000 1.218 59 G CA 0.680 45.764 45.100 -0.027 0.000 0.788 59 G HN 0.264 nan 8.290 nan 0.000 0.560 60 F N 1.394 121.163 119.950 -0.302 0.000 2.065 60 F HA -0.072 4.452 4.527 -0.005 0.000 0.298 60 F C 2.605 178.118 175.800 -0.479 0.000 1.112 60 F CA 2.147 59.859 58.000 -0.479 0.000 1.212 60 F CB 0.061 38.777 39.000 -0.474 0.000 0.975 60 F HN -0.023 nan 8.300 nan 0.000 0.476 61 K N 0.450 120.606 120.400 -0.407 0.000 2.442 61 K HA -0.131 4.186 4.320 -0.004 0.000 0.198 61 K C 1.437 177.864 176.600 -0.289 0.000 1.044 61 K CA 0.778 56.821 56.287 -0.406 0.000 0.948 61 K CB -0.436 31.810 32.500 -0.423 0.000 0.762 61 K HN 0.410 nan 8.250 nan 0.000 0.472 62 N N 0.259 118.801 118.700 -0.263 0.000 2.402 62 N HA -0.058 4.680 4.740 -0.004 0.000 0.174 62 N C 1.246 176.614 175.510 -0.237 0.000 1.027 62 N CA 0.425 53.355 53.050 -0.201 0.000 0.891 62 N CB 0.328 38.730 38.487 -0.141 0.000 1.016 62 N HN 0.112 nan 8.380 nan 0.000 0.439 63 E N 0.409 120.415 120.200 -0.324 0.000 2.208 63 E HA -0.039 4.309 4.350 -0.004 0.000 0.193 63 E C 0.820 177.191 176.600 -0.382 0.000 0.988 63 E CA 0.371 56.564 56.400 -0.344 0.000 0.828 63 E CB -0.058 29.409 29.700 -0.387 0.000 0.763 63 E HN 0.427 nan 8.360 nan 0.000 0.478 64 C N -1.823 117.184 119.300 -0.488 0.000 2.607 64 C HA 0.491 4.949 4.460 -0.004 0.000 0.350 64 C C -2.230 172.568 174.990 -0.322 0.000 1.101 64 C CA -1.845 56.951 59.018 -0.369 0.000 1.282 64 C CB 1.977 29.485 27.740 -0.386 0.000 1.825 64 C HN -0.077 nan 8.230 nan 0.000 0.460 65 P HA -0.097 nan 4.420 nan 0.000 0.217 65 P C 1.964 179.215 177.300 -0.081 0.000 1.151 65 P CA 2.243 65.268 63.100 -0.125 0.000 0.828 65 P CB 0.152 31.801 31.700 -0.085 0.000 0.788 66 S N -0.885 114.768 115.700 -0.078 0.000 2.502 66 S HA -0.342 4.125 4.470 -0.004 0.000 0.288 66 S C 1.927 176.533 174.600 0.010 0.000 1.186 66 S CA 2.967 61.144 58.200 -0.038 0.000 1.182 66 S CB -1.474 61.693 63.200 -0.056 0.000 1.135 66 S HN 0.412 nan 8.310 nan 0.000 0.442 67 G N -1.124 107.685 108.800 0.015 0.000 2.284 67 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.247 67 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.247 67 G C 0.417 175.469 174.900 0.253 0.000 1.012 67 G CA 0.735 45.944 45.100 0.182 0.000 0.618 67 G HN 1.845 nan 8.290 nan 0.000 0.521 68 V N -0.990 119.003 119.914 0.130 0.000 2.378 68 V HA 0.830 4.948 4.120 -0.004 0.000 0.288 68 V C 0.172 176.320 176.094 0.090 0.000 1.016 68 V CA -1.164 61.223 62.300 0.146 0.000 0.840 68 V CB 1.903 33.802 31.823 0.127 0.000 0.994 68 V HN 0.595 nan 8.190 nan 0.000 0.431 69 V N 7.219 127.207 119.914 0.124 0.000 2.348 69 V HA 0.371 4.489 4.120 -0.004 0.000 0.270 69 V C 0.497 176.788 176.094 0.328 0.000 1.037 69 V CA -0.419 61.933 62.300 0.086 0.000 0.872 69 V CB 0.476 32.264 31.823 -0.057 0.000 1.002 69 V HN 1.094 nan 8.190 nan 0.000 0.464 70 N N 3.673 122.536 118.700 0.271 0.000 2.476 70 N HA 0.182 4.919 4.740 -0.004 0.000 0.287 70 N C 0.866 176.534 175.510 0.264 0.000 1.262 70 N CA -0.719 52.504 53.050 0.289 0.000 0.980 70 N CB 1.282 39.822 38.487 0.090 0.000 1.163 70 N HN 0.563 nan 8.380 nan 0.000 0.592 71 E N -0.658 119.476 120.200 -0.109 0.000 2.152 71 E HA -0.160 4.188 4.350 -0.004 0.000 0.192 71 E C 0.200 176.894 176.600 0.157 0.000 0.983 71 E CA 1.088 57.462 56.400 -0.043 0.000 0.818 71 E CB 0.040 29.504 29.700 -0.393 0.000 0.758 71 E HN 0.498 nan 8.360 nan 0.000 0.467 72 D N -0.234 120.213 120.400 0.078 0.000 2.097 72 D HA -0.168 4.470 4.640 -0.004 0.000 0.197 72 D C 2.133 178.504 176.300 0.119 0.000 0.984 72 D CA 2.150 56.203 54.000 0.087 0.000 0.826 72 D CB -0.797 40.027 40.800 0.040 0.000 0.973 72 D HN 0.323 nan 8.370 nan 0.000 0.460 73 T N -1.038 113.575 114.554 0.097 0.000 2.720 73 T HA -0.240 4.108 4.350 -0.004 0.000 0.268 73 T C 1.968 176.742 174.700 0.123 0.000 1.037 73 T CA 0.794 62.926 62.100 0.052 0.000 1.144 73 T CB -0.879 67.967 68.868 -0.038 0.000 0.864 73 T HN -0.020 nan 8.240 nan 0.000 0.444 74 F N 3.259 123.302 119.950 0.155 0.000 2.065 74 F HA -0.043 4.482 4.527 -0.003 0.000 0.298 74 F C 3.050 179.053 175.800 0.339 0.000 1.112 74 F CA 1.831 59.994 58.000 0.272 0.000 1.212 74 F CB -1.102 38.106 39.000 0.347 0.000 0.975 74 F HN 0.389 nan 8.300 nan 0.000 0.476 75 K N 0.504 121.191 120.400 0.479 0.000 1.991 75 K HA -0.241 4.076 4.320 -0.004 0.000 0.212 75 K C 1.791 178.590 176.600 0.332 0.000 1.049 75 K CA 1.918 58.425 56.287 0.368 0.000 0.932 75 K CB -1.664 30.974 32.500 0.230 0.000 0.717 75 K HN 0.673 nan 8.250 nan 0.000 0.441 76 Q N -0.109 119.820 119.800 0.216 0.000 2.364 76 Q HA 0.105 4.443 4.340 -0.004 0.000 0.207 76 Q C 1.955 178.019 176.000 0.107 0.000 0.970 76 Q CA 1.367 57.254 55.803 0.140 0.000 0.888 76 Q CB -0.439 28.344 28.738 0.076 0.000 0.951 76 Q HN 0.600 nan 8.270 nan 0.000 0.469 77 I N -0.433 120.211 120.570 0.123 0.000 2.830 77 I HA -0.177 3.991 4.170 -0.004 0.000 0.263 77 I C 0.987 177.053 176.117 -0.086 0.000 1.230 77 I CA 0.930 62.219 61.300 -0.019 0.000 1.480 77 I CB 0.021 37.956 38.000 -0.109 0.000 1.095 77 I HN 0.180 nan 8.210 nan 0.000 0.455 78 Y N -0.230 120.160 120.300 0.149 0.000 2.458 78 Y HA 0.270 4.818 4.550 -0.003 0.000 0.254 78 Y C 2.413 178.378 175.900 0.109 0.000 1.120 78 Y CA 0.329 58.523 58.100 0.157 0.000 1.282 78 Y CB -0.281 38.380 38.460 0.334 0.000 1.109 78 Y HN 0.029 nan 8.280 nan 0.000 0.526 79 A N 0.402 123.353 122.820 0.218 0.000 1.971 79 A HA -0.363 3.954 4.320 -0.004 0.000 0.222 79 A C 1.932 179.558 177.584 0.070 0.000 1.182 79 A CA 2.501 54.627 52.037 0.149 0.000 0.649 79 A CB -0.539 18.523 19.000 0.104 0.000 0.818 79 A HN 0.481 nan 8.150 nan 0.000 0.458 80 Q N -1.752 118.037 119.800 -0.019 0.000 2.020 80 Q HA 0.079 4.417 4.340 -0.004 0.000 0.198 80 Q C 2.202 178.063 176.000 -0.232 0.000 0.974 80 Q CA 1.932 57.676 55.803 -0.097 0.000 0.829 80 Q CB -0.990 27.673 28.738 -0.125 0.000 0.894 80 Q HN 0.769 nan 8.270 nan 0.000 0.433 81 F N 0.564 120.272 119.950 -0.404 0.000 2.065 81 F HA -0.238 4.287 4.527 -0.004 0.000 0.290 81 F C 0.972 175.912 175.800 -1.433 0.000 1.079 81 F CA 1.588 58.979 58.000 -1.015 0.000 1.261 81 F CB -1.265 37.042 39.000 -1.155 0.000 0.968 81 F HN 0.110 nan 8.300 nan 0.000 0.496 82 F N -0.780 119.217 119.950 0.079 0.000 2.565 82 F HA 0.548 5.073 4.527 -0.003 0.000 0.313 82 F C -1.319 174.526 175.800 0.074 0.000 1.091 82 F CA -2.305 55.733 58.000 0.064 0.000 0.915 82 F CB 0.873 39.906 39.000 0.054 0.000 1.208 82 F HN -0.191 nan 8.300 nan 0.000 0.453 83 P HA -0.177 nan 4.420 nan 0.000 0.198 83 P C 0.234 177.675 177.300 0.234 0.000 1.043 83 P CA 1.525 64.721 63.100 0.160 0.000 0.892 83 P CB -0.176 31.602 31.700 0.129 0.000 0.701 84 H N -0.281 118.834 119.070 0.076 0.000 2.483 84 H HA 0.647 5.201 4.556 -0.004 0.000 0.224 84 H C 0.129 175.500 175.328 0.072 0.000 1.690 84 H CA -1.072 55.017 56.048 0.068 0.000 1.217 84 H CB -0.888 28.902 29.762 0.047 0.000 1.619 84 H HN 0.143 nan 8.280 nan 0.000 0.528 85 G N 0.054 108.928 108.800 0.124 0.000 2.630 85 G HA2 0.315 4.272 3.960 -0.004 0.000 0.296 85 G HA3 0.315 4.272 3.960 -0.004 0.000 0.296 85 G C -1.432 173.527 174.900 0.099 0.000 1.285 85 G CA -0.816 44.312 45.100 0.047 0.000 0.958 85 G HN 0.395 nan 8.290 nan 0.000 0.479 86 D N 0.291 120.728 120.400 0.061 0.000 2.462 86 D HA 0.434 5.072 4.640 -0.004 0.000 0.245 86 D C 0.464 176.822 176.300 0.096 0.000 1.122 86 D CA -0.577 53.476 54.000 0.090 0.000 0.864 86 D CB 1.658 42.495 40.800 0.060 0.000 1.098 86 D HN 0.363 nan 8.370 nan 0.000 0.541 87 A N 3.234 126.155 122.820 0.169 0.000 2.415 87 A HA 0.063 4.381 4.320 -0.004 0.000 0.248 87 A C 1.864 179.566 177.584 0.197 0.000 1.299 87 A CA 0.138 52.287 52.037 0.186 0.000 0.899 87 A CB 0.049 19.232 19.000 0.305 0.000 0.997 87 A HN 0.507 nan 8.150 nan 0.000 0.506 88 S N 0.867 116.659 115.700 0.152 0.000 2.359 88 S HA -0.235 4.232 4.470 -0.004 0.000 0.223 88 S C 2.312 176.990 174.600 0.129 0.000 1.039 88 S CA 2.996 61.276 58.200 0.135 0.000 1.042 88 S CB -0.577 62.679 63.200 0.094 0.000 0.915 88 S HN 0.837 nan 8.310 nan 0.000 0.439 89 T N -1.697 112.913 114.554 0.094 0.000 2.857 89 T HA -0.108 4.240 4.350 -0.004 0.000 0.266 89 T C 1.751 176.484 174.700 0.055 0.000 1.048 89 T CA 1.360 63.507 62.100 0.077 0.000 1.139 89 T CB -0.909 67.959 68.868 -0.001 0.000 0.874 89 T HN 0.601 nan 8.240 nan 0.000 0.455 90 Y N 2.512 122.744 120.300 -0.113 0.000 2.200 90 Y HA 0.131 4.678 4.550 -0.004 0.000 0.290 90 Y C 2.733 178.608 175.900 -0.042 0.000 1.137 90 Y CA 0.856 58.860 58.100 -0.161 0.000 1.163 90 Y CB -0.896 37.458 38.460 -0.176 0.000 0.988 90 Y HN 0.291 nan 8.280 nan 0.000 0.518 91 A N 0.163 122.991 122.820 0.014 0.000 1.915 91 A HA -0.399 3.918 4.320 -0.004 0.000 0.220 91 A C 2.074 179.604 177.584 -0.090 0.000 1.198 91 A CA 2.480 54.487 52.037 -0.051 0.000 0.647 91 A CB -1.578 17.532 19.000 0.183 0.000 0.825 91 A HN 0.789 nan 8.150 nan 0.000 0.456 92 H N -1.947 117.126 119.070 0.004 0.000 2.353 92 H HA -0.174 4.380 4.556 -0.004 0.000 0.300 92 H C 1.749 177.122 175.328 0.074 0.000 1.090 92 H CA 2.298 58.388 56.048 0.070 0.000 1.327 92 H CB -0.346 29.504 29.762 0.147 0.000 1.383 92 H HN 0.539 nan 8.280 nan 0.000 0.508 93 Y N -0.641 119.454 120.300 -0.342 0.000 2.263 93 Y HA -0.067 4.480 4.550 -0.004 0.000 0.292 93 Y C 2.434 178.049 175.900 -0.476 0.000 1.130 93 Y CA 0.770 58.619 58.100 -0.419 0.000 1.179 93 Y CB -0.806 37.472 38.460 -0.302 0.000 0.998 93 Y HN 0.261 nan 8.280 nan 0.000 0.532 94 L N -0.828 120.105 121.223 -0.483 0.000 2.046 94 L HA -0.191 4.146 4.340 -0.004 0.000 0.208 94 L C 2.196 178.900 176.870 -0.277 0.000 1.077 94 L CA 1.447 56.010 54.840 -0.463 0.000 0.747 94 L CB -1.201 40.473 42.059 -0.643 0.000 0.896 94 L HN 0.195 nan 8.230 nan 0.000 0.432 95 F N 1.381 121.030 119.950 -0.502 0.000 2.031 95 F HA -0.279 4.245 4.527 -0.005 0.000 0.295 95 F C 1.961 177.711 175.800 -0.082 0.000 1.133 95 F CA 1.964 59.778 58.000 -0.310 0.000 1.188 95 F CB -0.441 38.420 39.000 -0.232 0.000 0.974 95 F HN 0.479 nan 8.300 nan 0.000 0.473 96 N N 0.491 119.215 118.700 0.041 0.000 2.413 96 N HA 0.116 4.854 4.740 -0.004 0.000 0.207 96 N C 0.762 176.161 175.510 -0.185 0.000 1.206 96 N CA 0.669 53.692 53.050 -0.046 0.000 0.832 96 N CB -0.380 38.076 38.487 -0.051 0.000 1.037 96 N HN 0.304 nan 8.380 nan 0.000 0.467 97 A N -0.522 122.160 122.820 -0.229 0.000 1.975 97 A HA 0.220 4.538 4.320 -0.004 0.000 0.215 97 A C 0.812 178.149 177.584 -0.412 0.000 1.170 97 A CA 0.303 52.098 52.037 -0.404 0.000 0.656 97 A CB -0.296 18.374 19.000 -0.550 0.000 0.821 97 A HN 0.209 nan 8.150 nan 0.000 0.449 98 F N -0.842 118.965 119.950 -0.237 0.000 2.451 98 F HA 0.295 4.820 4.527 -0.003 0.000 0.174 98 F C 1.214 176.896 175.800 -0.196 0.000 0.806 98 F CA 0.460 58.360 58.000 -0.166 0.000 0.999 98 F CB -0.799 38.107 39.000 -0.157 0.000 2.275 98 F HN 0.140 nan 8.300 nan 0.000 0.714 99 D N -0.626 119.791 120.400 0.029 0.000 2.782 99 D HA -0.188 4.449 4.640 -0.004 0.000 0.231 99 D C 1.060 177.384 176.300 0.041 0.000 1.163 99 D CA 1.017 55.024 54.000 0.011 0.000 0.680 99 D CB -0.758 40.066 40.800 0.040 0.000 1.062 99 D HN 0.390 nan 8.370 nan 0.000 0.425 100 T N -2.602 111.987 114.554 0.057 0.000 2.867 100 T HA -0.148 4.200 4.350 -0.004 0.000 0.268 100 T C 1.970 176.696 174.700 0.045 0.000 1.057 100 T CA 1.572 63.691 62.100 0.032 0.000 1.136 100 T CB -0.143 68.742 68.868 0.029 0.000 0.874 100 T HN 0.271 nan 8.240 nan 0.000 0.466 101 T N 0.963 115.556 114.554 0.065 0.000 2.951 101 T HA -0.045 4.302 4.350 -0.004 0.000 0.268 101 T C 0.735 175.469 174.700 0.058 0.000 1.073 101 T CA 0.430 62.567 62.100 0.062 0.000 1.134 101 T CB -0.188 68.724 68.868 0.073 0.000 0.884 101 T HN 0.188 nan 8.240 nan 0.000 0.479 102 Q N 0.439 120.276 119.800 0.062 0.000 2.478 102 Q HA -0.144 4.194 4.340 -0.004 0.000 0.286 102 Q C 0.623 176.669 176.000 0.077 0.000 1.299 102 Q CA 0.867 56.710 55.803 0.068 0.000 0.826 102 Q CB -2.436 26.333 28.738 0.050 0.000 1.199 102 Q HN 0.526 nan 8.270 nan 0.000 0.451 103 T N -2.350 112.258 114.554 0.090 0.000 3.243 103 T HA 0.431 4.779 4.350 -0.004 0.000 0.264 103 T C 1.364 176.135 174.700 0.117 0.000 1.000 103 T CA 1.441 63.596 62.100 0.091 0.000 0.901 103 T CB -0.138 68.781 68.868 0.084 0.000 1.083 103 T HN 0.735 nan 8.240 nan 0.000 0.559 104 G N 1.058 109.943 108.800 0.142 0.000 2.507 104 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.240 104 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.240 104 G C 0.332 175.412 174.900 0.300 0.000 1.119 104 G CA 0.525 45.735 45.100 0.184 0.000 0.664 104 G HN 0.966 nan 8.290 nan 0.000 0.516 105 S N -1.136 114.721 115.700 0.261 0.000 2.632 105 S HA 0.696 5.164 4.470 -0.004 0.000 0.289 105 S C -0.338 174.368 174.600 0.176 0.000 1.115 105 S CA 0.243 58.643 58.200 0.334 0.000 0.889 105 S CB 1.896 65.248 63.200 0.253 0.000 1.116 105 S HN 1.750 nan 8.310 nan 0.000 0.486 106 V N 0.679 120.664 119.914 0.119 0.000 2.364 106 V HA 0.928 5.045 4.120 -0.004 0.000 0.272 106 V C 0.083 176.251 176.094 0.123 0.000 1.036 106 V CA -0.511 61.798 62.300 0.015 0.000 0.880 106 V CB 0.035 31.719 31.823 -0.231 0.000 0.991 106 V HN 1.079 nan 8.190 nan 0.000 0.460 107 K N 3.244 123.718 120.400 0.122 0.000 2.098 107 K HA 0.530 4.847 4.320 -0.004 0.000 0.257 107 K C 0.392 177.032 176.600 0.065 0.000 0.999 107 K CA -0.060 56.316 56.287 0.149 0.000 0.924 107 K CB 0.407 32.988 32.500 0.135 0.000 1.028 107 K HN 0.923 nan 8.250 nan 0.000 0.466 108 F N 1.660 121.447 119.950 -0.273 0.000 2.087 108 F HA -0.296 4.229 4.527 -0.002 0.000 0.299 108 F C 2.312 178.011 175.800 -0.169 0.000 1.100 108 F CA 2.926 60.494 58.000 -0.720 0.000 1.226 108 F CB 0.261 38.795 39.000 -0.777 0.000 0.983 108 F HN 0.804 nan 8.300 nan 0.000 0.479 109 E N 0.060 120.272 120.200 0.020 0.000 2.118 109 E HA -0.245 4.103 4.350 -0.004 0.000 0.195 109 E C 1.735 178.328 176.600 -0.013 0.000 0.992 109 E CA 1.585 57.987 56.400 0.004 0.000 0.804 109 E CB -1.020 28.746 29.700 0.110 0.000 0.741 109 E HN 0.497 nan 8.360 nan 0.000 0.458 110 D N 0.908 121.346 120.400 0.064 0.000 2.092 110 D HA -0.157 4.481 4.640 -0.004 0.000 0.193 110 D C 1.837 178.294 176.300 0.261 0.000 0.994 110 D CA 0.948 55.062 54.000 0.189 0.000 0.828 110 D CB -0.739 40.214 40.800 0.255 0.000 0.963 110 D HN 0.203 nan 8.370 nan 0.000 0.450 111 F N 1.920 121.858 119.950 -0.020 0.000 2.115 111 F HA -0.287 4.238 4.527 -0.003 0.000 0.300 111 F C 2.230 177.970 175.800 -0.099 0.000 1.092 111 F CA 1.901 59.887 58.000 -0.024 0.000 1.245 111 F CB -0.133 38.708 39.000 -0.264 0.000 0.995 111 F HN -0.079 nan 8.300 nan 0.000 0.481 112 V N -2.868 116.920 119.914 -0.211 0.000 2.488 112 V HA -0.141 3.976 4.120 -0.004 0.000 0.246 112 V C 2.055 178.124 176.094 -0.042 0.000 1.046 112 V CA 1.843 64.045 62.300 -0.163 0.000 1.053 112 V CB -1.565 30.146 31.823 -0.186 0.000 0.679 112 V HN 0.398 nan 8.190 nan 0.000 0.458 113 T N 1.667 116.197 114.554 -0.040 0.000 2.652 113 T HA -0.139 4.208 4.350 -0.004 0.000 0.267 113 T C 2.264 176.915 174.700 -0.082 0.000 1.039 113 T CA 2.172 64.250 62.100 -0.037 0.000 1.153 113 T CB -0.830 68.049 68.868 0.018 0.000 0.863 113 T HN 0.763 nan 8.240 nan 0.000 0.428 114 A N 1.360 124.153 122.820 -0.045 0.000 1.896 114 A HA -0.149 4.168 4.320 -0.004 0.000 0.220 114 A C 2.379 179.721 177.584 -0.404 0.000 1.206 114 A CA 1.799 53.716 52.037 -0.200 0.000 0.647 114 A CB -1.155 17.847 19.000 0.003 0.000 0.828 114 A HN 0.477 nan 8.150 nan 0.000 0.455 115 L N -0.924 120.119 121.223 -0.300 0.000 2.093 115 L HA -0.125 4.212 4.340 -0.004 0.000 0.208 115 L C 2.935 179.750 176.870 -0.093 0.000 1.085 115 L CA 1.411 56.123 54.840 -0.214 0.000 0.755 115 L CB -0.252 41.711 42.059 -0.160 0.000 0.904 115 L HN 0.531 nan 8.230 nan 0.000 0.435 116 S N -0.039 115.569 115.700 -0.153 0.000 2.383 116 S HA -0.177 4.290 4.470 -0.004 0.000 0.229 116 S C 1.895 176.306 174.600 -0.316 0.000 1.030 116 S CA 1.266 59.181 58.200 -0.475 0.000 1.002 116 S CB -0.225 62.665 63.200 -0.515 0.000 0.829 116 S HN 0.327 nan 8.310 nan 0.000 0.467 117 I N 0.488 120.905 120.570 -0.255 0.000 2.162 117 I HA -0.093 4.074 4.170 -0.004 0.000 0.238 117 I C 2.106 178.083 176.117 -0.233 0.000 1.076 117 I CA 0.704 61.875 61.300 -0.214 0.000 1.353 117 I CB -0.308 37.577 38.000 -0.192 0.000 1.063 117 I HN 0.274 nan 8.210 nan 0.000 0.408 118 L N 0.158 121.171 121.223 -0.351 0.000 2.131 118 L HA -0.140 4.198 4.340 -0.004 0.000 0.210 118 L C 2.117 178.895 176.870 -0.154 0.000 1.092 118 L CA 1.837 56.492 54.840 -0.309 0.000 0.759 118 L CB -0.570 41.214 42.059 -0.458 0.000 0.903 118 L HN 0.221 nan 8.230 nan 0.000 0.435 119 L N -2.243 118.914 121.223 -0.110 0.000 2.463 119 L HA 0.098 4.436 4.340 -0.004 0.000 0.219 119 L C 1.896 178.742 176.870 -0.040 0.000 1.088 119 L CA 0.074 54.896 54.840 -0.029 0.000 0.849 119 L CB -0.030 42.075 42.059 0.077 0.000 1.012 119 L HN 0.139 nan 8.230 nan 0.000 0.468 120 R N -0.271 120.167 120.500 -0.103 0.000 2.576 120 R HA 0.251 4.588 4.340 -0.004 0.000 0.237 120 R C 0.877 177.116 176.300 -0.103 0.000 0.917 120 R CA 0.430 56.464 56.100 -0.110 0.000 1.002 120 R CB 0.114 30.297 30.300 -0.194 0.000 1.428 120 R HN 0.158 nan 8.270 nan 0.000 0.603 121 G N 1.243 109.976 108.800 -0.111 0.000 2.732 121 G HA2 0.018 3.975 3.960 -0.004 0.000 0.244 121 G HA3 0.018 3.975 3.960 -0.004 0.000 0.244 121 G C 0.094 174.972 174.900 -0.037 0.000 1.226 121 G CA 0.122 45.175 45.100 -0.077 0.000 0.860 121 G HN 0.082 nan 8.290 nan 0.000 0.583 122 T N -1.285 113.260 114.554 -0.015 0.000 2.903 122 T HA 0.025 4.373 4.350 -0.004 0.000 0.314 122 T C 1.802 176.523 174.700 0.036 0.000 1.078 122 T CA 0.059 62.165 62.100 0.009 0.000 1.114 122 T CB 0.764 69.641 68.868 0.015 0.000 0.987 122 T HN 0.310 nan 8.240 nan 0.000 0.548 123 V N 3.801 123.735 119.914 0.033 0.000 2.250 123 V HA -0.216 3.901 4.120 -0.004 0.000 0.250 123 V C 2.471 178.595 176.094 0.050 0.000 1.060 123 V CA 2.498 64.814 62.300 0.027 0.000 1.030 123 V CB -1.247 30.579 31.823 0.006 0.000 0.643 123 V HN 1.002 nan 8.190 nan 0.000 0.445 124 H N 0.294 119.352 119.070 -0.019 0.000 2.289 124 H HA -0.229 4.324 4.556 -0.004 0.000 0.294 124 H C 2.449 177.788 175.328 0.019 0.000 1.095 124 H CA 2.584 58.624 56.048 -0.014 0.000 1.256 124 H CB -0.008 29.740 29.762 -0.023 0.000 1.359 124 H HN 0.575 nan 8.280 nan 0.000 0.487 125 E N -0.229 120.105 120.200 0.224 0.000 2.072 125 E HA -0.150 4.197 4.350 -0.004 0.000 0.191 125 E C 2.677 179.367 176.600 0.151 0.000 0.985 125 E CA 1.479 57.985 56.400 0.177 0.000 0.801 125 E CB 0.040 29.796 29.700 0.094 0.000 0.750 125 E HN 0.555 nan 8.360 nan 0.000 0.452 126 K N 0.984 121.440 120.400 0.093 0.000 2.057 126 K HA -0.096 4.222 4.320 -0.004 0.000 0.207 126 K C 1.894 178.591 176.600 0.161 0.000 1.049 126 K CA 1.220 57.558 56.287 0.084 0.000 0.931 126 K CB -0.957 31.558 32.500 0.024 0.000 0.714 126 K HN 0.066 nan 8.250 nan 0.000 0.440 127 L N -0.426 120.863 121.223 0.111 0.000 2.072 127 L HA -0.066 4.271 4.340 -0.004 0.000 0.205 127 L C 3.028 180.041 176.870 0.238 0.000 1.079 127 L CA 1.151 56.075 54.840 0.141 0.000 0.752 127 L CB -0.192 41.839 42.059 -0.046 0.000 0.906 127 L HN 0.404 nan 8.230 nan 0.000 0.436 128 R N -0.672 119.902 120.500 0.124 0.000 2.096 128 R HA -0.240 4.097 4.340 -0.004 0.000 0.235 128 R C 2.191 178.598 176.300 0.177 0.000 1.127 128 R CA 1.759 57.936 56.100 0.128 0.000 0.968 128 R CB -0.344 30.007 30.300 0.086 0.000 0.861 128 R HN 0.378 nan 8.270 nan 0.000 0.440 129 W N 0.681 121.996 121.300 0.025 0.000 2.358 129 W HA -0.157 4.500 4.660 -0.004 0.000 0.303 129 W C 2.094 178.561 176.519 -0.087 0.000 1.208 129 W CA 1.902 59.221 57.345 -0.043 0.000 1.274 129 W CB -0.315 29.103 29.460 -0.070 0.000 1.138 129 W HN -0.032 nan 8.180 nan 0.000 0.515 130 T N 0.170 114.868 114.554 0.239 0.000 2.777 130 T HA -0.230 4.117 4.350 -0.004 0.000 0.266 130 T C 1.466 175.922 174.700 -0.406 0.000 1.040 130 T CA 1.504 63.566 62.100 -0.063 0.000 1.141 130 T CB -0.645 68.251 68.868 0.047 0.000 0.868 130 T HN 0.168 nan 8.240 nan 0.000 0.444 131 F N 2.598 122.388 119.950 -0.266 0.000 2.126 131 F HA -0.115 4.410 4.527 -0.004 0.000 0.299 131 F C 2.207 177.822 175.800 -0.308 0.000 1.096 131 F CA 1.267 59.062 58.000 -0.342 0.000 1.255 131 F CB -0.346 38.581 39.000 -0.122 0.000 0.997 131 F HN 0.129 nan 8.300 nan 0.000 0.479 132 N N 0.457 119.030 118.700 -0.212 0.000 2.309 132 N HA -0.157 4.581 4.740 -0.004 0.000 0.182 132 N C 1.854 177.068 175.510 -0.494 0.000 1.018 132 N CA 1.071 53.912 53.050 -0.349 0.000 0.876 132 N CB -0.214 38.055 38.487 -0.364 0.000 0.972 132 N HN 0.297 nan 8.380 nan 0.000 0.434 133 L N 0.520 121.378 121.223 -0.607 0.000 2.056 133 L HA -0.093 4.245 4.340 -0.004 0.000 0.207 133 L C 1.695 178.405 176.870 -0.267 0.000 1.078 133 L CA 1.572 56.102 54.840 -0.515 0.000 0.749 133 L CB -0.910 40.829 42.059 -0.533 0.000 0.901 133 L HN 0.058 nan 8.230 nan 0.000 0.433 134 Y N -0.466 119.617 120.300 -0.362 0.000 2.200 134 Y HA -0.065 4.483 4.550 -0.004 0.000 0.290 134 Y C 1.114 176.783 175.900 -0.385 0.000 1.137 134 Y CA 0.441 58.323 58.100 -0.364 0.000 1.163 134 Y CB -1.049 37.120 38.460 -0.485 0.000 0.988 134 Y HN 0.275 nan 8.280 nan 0.000 0.518 135 D N 0.949 121.121 120.400 -0.380 0.000 2.489 135 D HA 0.038 4.676 4.640 -0.004 0.000 0.237 135 D C 1.092 177.252 176.300 -0.233 0.000 1.212 135 D CA 0.169 53.962 54.000 -0.344 0.000 1.058 135 D CB -0.514 40.011 40.800 -0.460 0.000 1.098 135 D HN 0.216 nan 8.370 nan 0.000 0.509 136 I N 2.316 122.775 120.570 -0.184 0.000 2.127 136 I HA -0.294 3.874 4.170 -0.004 0.000 0.241 136 I C 1.718 177.710 176.117 -0.209 0.000 1.075 136 I CA 1.349 62.507 61.300 -0.236 0.000 1.334 136 I CB -0.459 37.372 38.000 -0.281 0.000 1.040 136 I HN 0.466 nan 8.210 nan 0.000 0.405 137 N N 0.952 119.565 118.700 -0.145 0.000 2.421 137 N HA 0.045 4.782 4.740 -0.004 0.000 0.201 137 N C -0.155 175.303 175.510 -0.086 0.000 1.198 137 N CA -0.206 52.778 53.050 -0.110 0.000 0.838 137 N CB -0.046 38.395 38.487 -0.077 0.000 1.011 137 N HN 0.080 nan 8.380 nan 0.000 0.463 138 K N 0.972 121.313 120.400 -0.098 0.000 4.838 138 K HA -0.186 4.131 4.320 -0.004 0.000 0.300 138 K C -0.840 175.751 176.600 -0.015 0.000 0.861 138 K CA 1.111 57.360 56.287 -0.064 0.000 0.929 138 K CB -0.859 31.600 32.500 -0.069 0.000 1.772 138 K HN 0.734 nan 8.250 nan 0.000 0.422 139 D N -0.255 120.160 120.400 0.025 0.000 2.530 139 D HA 0.177 4.815 4.640 -0.004 0.000 0.253 139 D C 0.839 177.284 176.300 0.241 0.000 1.338 139 D CA 0.303 54.349 54.000 0.076 0.000 0.806 139 D CB 0.064 40.867 40.800 0.005 0.000 1.160 139 D HN 0.452 nan 8.370 nan 0.000 0.514 140 G N -0.027 108.935 108.800 0.270 0.000 2.148 140 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.254 140 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.254 140 G C -0.449 174.767 174.900 0.526 0.000 0.981 140 G CA 0.383 45.751 45.100 0.447 0.000 0.670 140 G HN 0.445 nan 8.290 nan 0.000 0.528 141 Y N -0.746 119.642 120.300 0.146 0.000 2.373 141 Y HA 0.618 5.166 4.550 -0.004 0.000 0.336 141 Y C 0.490 176.390 175.900 -0.000 0.000 0.979 141 Y CA -1.210 56.970 58.100 0.133 0.000 1.080 141 Y CB 1.592 40.107 38.460 0.092 0.000 1.190 141 Y HN 0.086 nan 8.280 nan 0.000 0.446 142 I N 5.390 126.021 120.570 0.103 0.000 2.330 142 I HA 0.276 4.444 4.170 -0.004 0.000 0.289 142 I C -0.822 175.460 176.117 0.275 0.000 1.001 142 I CA -0.709 60.613 61.300 0.036 0.000 1.193 142 I CB 0.858 38.778 38.000 -0.132 0.000 1.345 142 I HN 0.602 nan 8.210 nan 0.000 0.461 143 N N 5.047 123.908 118.700 0.269 0.000 2.404 143 N HA 0.384 5.121 4.740 -0.004 0.000 0.297 143 N C 0.639 176.308 175.510 0.266 0.000 1.163 143 N CA -0.531 52.716 53.050 0.329 0.000 0.864 143 N CB 1.170 39.745 38.487 0.147 0.000 1.247 143 N HN 0.422 nan 8.380 nan 0.000 0.510 144 K N 0.821 121.203 120.400 -0.030 0.000 2.097 144 K HA -0.260 4.058 4.320 -0.004 0.000 0.214 144 K C 1.534 178.126 176.600 -0.012 0.000 1.052 144 K CA 2.133 58.333 56.287 -0.144 0.000 0.932 144 K CB -1.408 30.854 32.500 -0.398 0.000 0.716 144 K HN 0.785 nan 8.250 nan 0.000 0.455 145 E N 0.144 120.331 120.200 -0.023 0.000 2.086 145 E HA -0.258 4.090 4.350 -0.004 0.000 0.205 145 E C 2.172 178.778 176.600 0.010 0.000 1.027 145 E CA 2.214 58.609 56.400 -0.009 0.000 0.830 145 E CB -0.034 29.663 29.700 -0.005 0.000 0.751 145 E HN 0.949 nan 8.360 nan 0.000 0.456 146 E N -0.693 119.523 120.200 0.027 0.000 2.400 146 E HA -0.063 4.285 4.350 -0.004 0.000 0.195 146 E C 2.009 178.604 176.600 -0.008 0.000 1.012 146 E CA 0.135 56.552 56.400 0.027 0.000 0.875 146 E CB -0.139 29.566 29.700 0.009 0.000 0.859 146 E HN 0.057 nan 8.360 nan 0.000 0.498 147 M N 0.856 120.433 119.600 -0.039 0.000 2.200 147 M HA 0.010 4.488 4.480 -0.004 0.000 0.265 147 M C 2.087 178.272 176.300 -0.191 0.000 1.066 147 M CA 1.348 56.533 55.300 -0.192 0.000 1.127 147 M CB -0.116 32.422 32.600 -0.104 0.000 1.379 147 M HN 0.087 nan 8.290 nan 0.000 0.420 148 M N -0.027 119.514 119.600 -0.099 0.000 2.082 148 M HA -0.260 4.218 4.480 -0.004 0.000 0.258 148 M C 1.693 177.916 176.300 -0.129 0.000 1.069 148 M CA 1.785 57.013 55.300 -0.119 0.000 1.102 148 M CB -1.510 31.045 32.600 -0.076 0.000 1.336 148 M HN 0.262 nan 8.290 nan 0.000 0.404 149 D N 0.587 120.954 120.400 -0.054 0.000 2.106 149 D HA -0.180 4.458 4.640 -0.004 0.000 0.191 149 D C 2.029 178.224 176.300 -0.176 0.000 0.997 149 D CA 1.289 55.275 54.000 -0.024 0.000 0.834 149 D CB -0.199 40.731 40.800 0.217 0.000 0.956 149 D HN 0.271 nan 8.370 nan 0.000 0.448 150 I N 0.991 121.473 120.570 -0.146 0.000 2.127 150 I HA -0.203 3.964 4.170 -0.004 0.000 0.241 150 I C 2.688 178.675 176.117 -0.218 0.000 1.075 150 I CA 0.779 61.970 61.300 -0.182 0.000 1.334 150 I CB -1.204 36.714 38.000 -0.138 0.000 1.040 150 I HN -0.078 nan 8.210 nan 0.000 0.405 151 V N 0.987 120.725 119.914 -0.293 0.000 2.295 151 V HA -0.267 3.850 4.120 -0.004 0.000 0.246 151 V C 2.558 178.408 176.094 -0.407 0.000 1.049 151 V CA 1.664 63.731 62.300 -0.389 0.000 1.024 151 V CB -0.794 30.729 31.823 -0.499 0.000 0.648 151 V HN 0.378 nan 8.190 nan 0.000 0.447 152 K N 0.201 120.403 120.400 -0.329 0.000 2.044 152 K HA -0.218 4.099 4.320 -0.004 0.000 0.210 152 K C 2.304 178.828 176.600 -0.127 0.000 1.049 152 K CA 1.698 57.857 56.287 -0.213 0.000 0.927 152 K CB -0.479 31.933 32.500 -0.147 0.000 0.713 152 K HN 0.485 nan 8.250 nan 0.000 0.443 153 A N 0.970 123.681 122.820 -0.181 0.000 1.972 153 A HA -0.144 4.174 4.320 -0.004 0.000 0.219 153 A C 2.056 179.584 177.584 -0.094 0.000 1.169 153 A CA 1.312 53.249 52.037 -0.167 0.000 0.635 153 A CB -0.419 18.357 19.000 -0.372 0.000 0.810 153 A HN 0.208 nan 8.150 nan 0.000 0.446 154 I N -2.353 118.152 120.570 -0.109 0.000 2.333 154 I HA -0.160 4.007 4.170 -0.004 0.000 0.246 154 I C 2.238 178.307 176.117 -0.081 0.000 1.106 154 I CA 0.811 62.013 61.300 -0.163 0.000 1.411 154 I CB -0.257 37.652 38.000 -0.151 0.000 1.082 154 I HN 0.321 nan 8.210 nan 0.000 0.420 155 Y N 1.386 121.555 120.300 -0.219 0.000 2.151 155 Y HA -0.316 4.232 4.550 -0.004 0.000 0.284 155 Y C 2.337 178.139 175.900 -0.162 0.000 1.166 155 Y CA 1.290 59.279 58.100 -0.186 0.000 1.163 155 Y CB -0.770 37.605 38.460 -0.141 0.000 0.974 155 Y HN 0.241 nan 8.280 nan 0.000 0.511 156 D N -0.646 119.771 120.400 0.028 0.000 2.117 156 D HA -0.204 4.433 4.640 -0.004 0.000 0.197 156 D C 2.353 178.612 176.300 -0.069 0.000 0.987 156 D CA 1.494 55.487 54.000 -0.013 0.000 0.829 156 D CB -0.561 40.239 40.800 -0.001 0.000 0.961 156 D HN 0.424 nan 8.370 nan 0.000 0.460 157 M N 0.115 119.636 119.600 -0.132 0.000 2.086 157 M HA -0.197 4.281 4.480 -0.004 0.000 0.261 157 M C 2.407 178.487 176.300 -0.367 0.000 1.067 157 M CA 2.420 57.598 55.300 -0.203 0.000 1.116 157 M CB -0.159 32.231 32.600 -0.351 0.000 1.348 157 M HN 0.062 nan 8.290 nan 0.000 0.407 158 M N -0.823 118.496 119.600 -0.468 0.000 2.419 158 M HA 0.319 4.797 4.480 -0.004 0.000 0.264 158 M C 2.010 178.137 176.300 -0.289 0.000 1.082 158 M CA 1.634 56.619 55.300 -0.525 0.000 1.119 158 M CB -1.583 30.733 32.600 -0.474 0.000 1.398 158 M HN 0.948 nan 8.290 nan 0.000 0.453 159 G N -0.762 107.899 108.800 -0.232 0.000 2.194 159 G HA2 0.265 4.222 3.960 -0.004 0.000 0.236 159 G HA3 0.265 4.222 3.960 -0.004 0.000 0.236 159 G C 0.515 175.252 174.900 -0.271 0.000 0.987 159 G CA 0.466 45.439 45.100 -0.212 0.000 0.635 159 G HN 2.084 nan 8.290 nan 0.000 0.520 160 A N -0.212 122.396 122.820 -0.353 0.000 2.366 160 A HA 0.628 4.946 4.320 -0.004 0.000 0.249 160 A C 0.205 177.648 177.584 -0.236 0.000 1.084 160 A CA -0.159 51.596 52.037 -0.470 0.000 0.794 160 A CB 0.240 18.787 19.000 -0.755 0.000 1.034 160 A HN 0.608 nan 8.150 nan 0.000 0.491 161 Y N -0.430 119.791 120.300 -0.132 0.000 2.346 161 Y HA 0.379 4.926 4.550 -0.004 0.000 0.330 161 Y C 1.773 177.743 175.900 0.118 0.000 1.178 161 Y CA 0.167 58.274 58.100 0.013 0.000 1.331 161 Y CB 0.888 39.377 38.460 0.047 0.000 1.253 161 Y HN 0.791 nan 8.280 nan 0.000 0.529 162 T N 2.459 117.232 114.554 0.365 0.000 3.393 162 T HA 0.171 4.519 4.350 -0.004 0.000 0.248 162 T C -0.252 174.499 174.700 0.084 0.000 0.992 162 T CA 0.406 62.650 62.100 0.241 0.000 0.929 162 T CB -0.839 68.133 68.868 0.173 0.000 1.065 162 T HN 0.739 nan 8.240 nan 0.000 0.597 163 Y N -0.202 120.192 120.300 0.157 0.000 3.340 163 Y HA 0.202 4.750 4.550 -0.004 0.000 0.207 163 Y C -2.338 173.607 175.900 0.075 0.000 0.778 163 Y CA -1.744 56.400 58.100 0.073 0.000 1.143 163 Y CB 0.312 38.765 38.460 -0.012 0.000 1.255 163 Y HN 0.231 nan 8.280 nan 0.000 0.666 164 P HA 0.167 nan 4.420 nan 0.000 0.271 164 P C 1.351 178.750 177.300 0.166 0.000 1.244 164 P CA 0.525 63.774 63.100 0.248 0.000 0.793 164 P CB 0.764 32.586 31.700 0.203 0.000 0.984 165 V N 0.726 120.727 119.914 0.145 0.000 2.214 165 V HA -0.169 3.949 4.120 -0.004 0.000 0.247 165 V C 1.612 177.757 176.094 0.084 0.000 1.051 165 V CA 2.926 65.285 62.300 0.097 0.000 1.003 165 V CB -1.911 29.963 31.823 0.085 0.000 0.635 165 V HN 0.549 nan 8.190 nan 0.000 0.447 166 L N -0.085 121.185 121.223 0.079 0.000 2.565 166 L HA 0.707 5.045 4.340 -0.004 0.000 0.275 166 L C 1.843 178.755 176.870 0.069 0.000 1.137 166 L CA 0.645 55.523 54.840 0.063 0.000 0.915 166 L CB -1.287 40.803 42.059 0.053 0.000 1.232 166 L HN 1.071 nan 8.230 nan 0.000 0.473 167 A N 2.304 125.159 122.820 0.059 0.000 1.933 167 A HA 0.071 4.388 4.320 -0.004 0.000 0.218 167 A C 2.336 179.946 177.584 0.044 0.000 1.175 167 A CA 1.835 53.906 52.037 0.056 0.000 0.628 167 A CB -0.654 18.373 19.000 0.045 0.000 0.814 167 A HN 1.696 nan 8.150 nan 0.000 0.444 168 E N -0.065 120.156 120.200 0.034 0.000 2.394 168 E HA -0.255 4.092 4.350 -0.004 0.000 0.202 168 E C 1.398 178.017 176.600 0.032 0.000 1.029 168 E CA 1.503 57.911 56.400 0.014 0.000 0.855 168 E CB -0.832 28.870 29.700 0.003 0.000 0.770 168 E HN 0.683 nan 8.360 nan 0.000 0.527 169 D N -0.678 119.775 120.400 0.090 0.000 2.349 169 D HA 0.048 4.685 4.640 -0.004 0.000 0.215 169 D C 1.059 177.504 176.300 0.241 0.000 1.016 169 D CA 0.984 55.100 54.000 0.192 0.000 0.870 169 D CB -0.177 40.725 40.800 0.170 0.000 0.917 169 D HN 0.587 nan 8.370 nan 0.000 0.524 170 T N 2.090 116.706 114.554 0.103 0.000 2.866 170 T HA 0.047 4.395 4.350 -0.004 0.000 0.293 170 T C -1.337 173.387 174.700 0.040 0.000 1.005 170 T CA -0.789 61.315 62.100 0.007 0.000 1.162 170 T CB 0.535 69.358 68.868 -0.076 0.000 0.968 170 T HN -0.099 nan 8.240 nan 0.000 0.530 171 P HA -0.020 nan 4.420 nan 0.000 0.229 171 P C 1.847 179.076 177.300 -0.117 0.000 1.160 171 P CA 0.794 63.770 63.100 -0.207 0.000 0.777 171 P CB 0.116 31.429 31.700 -0.646 0.000 0.814 172 R N 0.603 121.037 120.500 -0.111 0.000 2.088 172 R HA -0.176 4.161 4.340 -0.004 0.000 0.232 172 R C 2.541 178.831 176.300 -0.017 0.000 1.136 172 R CA 2.629 58.687 56.100 -0.070 0.000 0.926 172 R CB -2.503 27.747 30.300 -0.083 0.000 0.837 172 R HN 0.412 nan 8.270 nan 0.000 0.429 173 Q N 0.299 120.090 119.800 -0.015 0.000 2.576 173 Q HA -0.017 4.321 4.340 -0.004 0.000 0.219 173 Q C 1.594 177.591 176.000 -0.005 0.000 0.976 173 Q CA 1.806 57.605 55.803 -0.007 0.000 0.977 173 Q CB -1.040 27.687 28.738 -0.019 0.000 0.988 173 Q HN 0.983 nan 8.270 nan 0.000 0.555 174 H N -2.864 116.191 119.070 -0.026 0.000 2.657 174 H HA 0.227 4.781 4.556 -0.004 0.000 0.262 174 H C 1.869 177.210 175.328 0.021 0.000 0.965 174 H CA 0.691 56.730 56.048 -0.014 0.000 1.184 174 H CB 1.242 30.950 29.762 -0.089 0.000 1.443 174 H HN 0.277 nan 8.280 nan 0.000 0.462 175 V N 0.994 120.993 119.914 0.141 0.000 2.427 175 V HA -0.225 3.893 4.120 -0.004 0.000 0.248 175 V C 1.477 177.776 176.094 0.342 0.000 1.051 175 V CA 2.107 64.525 62.300 0.196 0.000 1.048 175 V CB -0.221 31.671 31.823 0.115 0.000 0.666 175 V HN 0.483 nan 8.190 nan 0.000 0.456 176 D N 0.271 120.784 120.400 0.188 0.000 2.097 176 D HA -0.153 4.485 4.640 -0.004 0.000 0.195 176 D C 2.202 178.607 176.300 0.175 0.000 0.989 176 D CA 1.870 55.965 54.000 0.157 0.000 0.827 176 D CB -0.569 40.268 40.800 0.060 0.000 0.966 176 D HN 0.487 nan 8.370 nan 0.000 0.456 177 V N -0.824 119.168 119.914 0.130 0.000 2.407 177 V HA -0.210 3.907 4.120 -0.004 0.000 0.248 177 V C 2.185 178.377 176.094 0.163 0.000 1.055 177 V CA 1.320 63.679 62.300 0.098 0.000 1.049 177 V CB -1.122 30.710 31.823 0.016 0.000 0.662 177 V HN 0.091 nan 8.190 nan 0.000 0.455 178 F N 0.803 120.799 119.950 0.076 0.000 2.051 178 F HA -0.097 4.428 4.527 -0.004 0.000 0.296 178 F C 2.074 177.885 175.800 0.017 0.000 1.122 178 F CA 2.350 60.373 58.000 0.039 0.000 1.201 178 F CB -0.382 38.616 39.000 -0.003 0.000 0.978 178 F HN 0.152 nan 8.300 nan 0.000 0.472 179 F N 0.717 120.722 119.950 0.092 0.000 2.102 179 F HA -0.202 4.322 4.527 -0.004 0.000 0.298 179 F C 2.978 178.744 175.800 -0.057 0.000 1.105 179 F CA 2.126 60.111 58.000 -0.025 0.000 1.239 179 F CB -1.323 37.719 39.000 0.070 0.000 0.991 179 F HN 0.143 nan 8.300 nan 0.000 0.474 180 Q N 0.516 120.421 119.800 0.175 0.000 2.364 180 Q HA 0.001 4.339 4.340 -0.004 0.000 0.209 180 Q C 1.569 177.580 176.000 0.019 0.000 0.977 180 Q CA 1.759 57.612 55.803 0.084 0.000 0.885 180 Q CB -1.281 27.498 28.738 0.068 0.000 0.941 180 Q HN 0.478 nan 8.270 nan 0.000 0.464 181 K N -1.486 118.898 120.400 -0.027 0.000 2.506 181 K HA 0.717 5.034 4.320 -0.004 0.000 0.204 181 K C 1.096 177.602 176.600 -0.156 0.000 1.045 181 K CA 0.542 56.788 56.287 -0.067 0.000 1.074 181 K CB 0.222 32.699 32.500 -0.037 0.000 0.842 181 K HN 0.460 nan 8.250 nan 0.000 0.514 182 M N -0.506 118.954 119.600 -0.234 0.000 2.069 182 M HA 0.240 4.718 4.480 -0.004 0.000 0.208 182 M C -0.640 175.535 176.300 -0.209 0.000 1.459 182 M CA 0.182 55.282 55.300 -0.334 0.000 0.992 182 M CB 1.233 33.358 32.600 -0.791 0.000 1.566 182 M HN 0.231 nan 8.290 nan 0.000 0.571 183 D N 1.876 122.184 120.400 -0.153 0.000 2.367 183 D HA 0.025 4.663 4.640 -0.004 0.000 0.255 183 D C 0.908 177.211 176.300 0.006 0.000 1.300 183 D CA 0.522 54.519 54.000 -0.006 0.000 0.959 183 D CB 0.569 41.487 40.800 0.197 0.000 1.064 183 D HN 0.146 nan 8.370 nan 0.000 0.509 184 K N 3.111 123.501 120.400 -0.017 0.000 1.978 184 K HA -0.182 4.136 4.320 -0.004 0.000 0.214 184 K C 1.634 178.236 176.600 0.004 0.000 1.049 184 K CA 1.429 57.707 56.287 -0.015 0.000 0.939 184 K CB -0.047 32.437 32.500 -0.026 0.000 0.721 184 K HN 0.586 nan 8.250 nan 0.000 0.441 185 N N 0.560 119.268 118.700 0.013 0.000 2.270 185 N HA -0.159 4.578 4.740 -0.004 0.000 0.181 185 N C 0.159 175.686 175.510 0.029 0.000 1.016 185 N CA 1.019 54.080 53.050 0.018 0.000 0.870 185 N CB 0.050 38.549 38.487 0.019 0.000 0.979 185 N HN -0.002 nan 8.380 nan 0.000 0.431 186 K N 0.113 120.541 120.400 0.047 0.000 3.176 186 K HA -0.065 4.252 4.320 -0.004 0.000 0.248 186 K C -0.636 175.995 176.600 0.051 0.000 1.315 186 K CA 0.818 57.137 56.287 0.053 0.000 0.749 186 K CB -1.768 30.752 32.500 0.034 0.000 1.913 186 K HN 0.555 nan 8.250 nan 0.000 0.547 187 D N -0.625 119.815 120.400 0.067 0.000 2.328 187 D HA 0.203 4.841 4.640 -0.004 0.000 0.221 187 D C 1.174 177.519 176.300 0.075 0.000 1.072 187 D CA 0.637 54.675 54.000 0.064 0.000 0.850 187 D CB -0.122 40.721 40.800 0.071 0.000 0.922 187 D HN 0.438 nan 8.370 nan 0.000 0.516 188 G N 0.410 109.263 108.800 0.089 0.000 2.168 188 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.257 188 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.257 188 G C -0.072 174.927 174.900 0.165 0.000 0.997 188 G CA 0.385 45.506 45.100 0.034 0.000 0.708 188 G HN 0.437 nan 8.290 nan 0.000 0.520 189 I N 0.327 121.068 120.570 0.285 0.000 2.534 189 I HA 0.550 4.718 4.170 -0.004 0.000 0.288 189 I C -0.438 175.831 176.117 0.253 0.000 1.077 189 I CA -1.130 60.372 61.300 0.336 0.000 1.051 189 I CB 1.973 40.148 38.000 0.292 0.000 1.234 189 I HN -0.053 nan 8.210 nan 0.000 0.425 190 V N 8.144 128.196 119.914 0.231 0.000 2.347 190 V HA 0.535 4.652 4.120 -0.004 0.000 0.280 190 V C 0.384 176.527 176.094 0.081 0.000 1.021 190 V CA -0.087 62.251 62.300 0.063 0.000 0.847 190 V CB 1.842 33.585 31.823 -0.134 0.000 0.990 190 V HN 0.935 nan 8.190 nan 0.000 0.444 191 T N 3.857 118.394 114.554 -0.027 0.000 2.897 191 T HA 0.347 4.694 4.350 -0.004 0.000 0.278 191 T C 0.973 175.576 174.700 -0.161 0.000 0.981 191 T CA -0.454 61.575 62.100 -0.119 0.000 0.973 191 T CB 1.349 70.039 68.868 -0.297 0.000 1.092 191 T HN 0.437 nan 8.240 nan 0.000 0.543 192 L N 0.617 121.507 121.223 -0.555 0.000 2.012 192 L HA -0.020 4.317 4.340 -0.004 0.000 0.210 192 L C 1.929 178.549 176.870 -0.417 0.000 1.073 192 L CA 2.001 56.219 54.840 -1.036 0.000 0.748 192 L CB -1.297 40.148 42.059 -1.022 0.000 0.891 192 L HN 0.713 nan 8.230 nan 0.000 0.431 193 D N -0.577 119.664 120.400 -0.266 0.000 2.144 193 D HA -0.204 4.433 4.640 -0.004 0.000 0.199 193 D C 2.127 178.354 176.300 -0.122 0.000 0.984 193 D CA 1.227 55.129 54.000 -0.164 0.000 0.834 193 D CB 0.088 40.818 40.800 -0.116 0.000 0.955 193 D HN 0.528 nan 8.370 nan 0.000 0.465 194 E N -0.791 119.351 120.200 -0.097 0.000 2.077 194 E HA -0.167 4.181 4.350 -0.004 0.000 0.193 194 E C 1.830 178.414 176.600 -0.026 0.000 0.989 194 E CA 0.551 56.916 56.400 -0.057 0.000 0.800 194 E CB -0.092 29.584 29.700 -0.040 0.000 0.746 194 E HN 0.177 nan 8.360 nan 0.000 0.452 195 F N 0.799 120.661 119.950 -0.147 0.000 2.163 195 F HA -0.077 4.447 4.527 -0.004 0.000 0.297 195 F C 1.704 177.439 175.800 -0.109 0.000 1.094 195 F CA 1.033 58.979 58.000 -0.090 0.000 1.290 195 F CB -0.129 38.918 39.000 0.079 0.000 1.017 195 F HN -0.014 nan 8.300 nan 0.000 0.483 196 L N -0.140 120.944 121.223 -0.232 0.000 1.976 196 L HA -0.212 4.125 4.340 -0.004 0.000 0.209 196 L C 2.450 179.164 176.870 -0.261 0.000 1.071 196 L CA 1.811 56.461 54.840 -0.317 0.000 0.746 196 L CB -0.790 41.101 42.059 -0.281 0.000 0.890 196 L HN 0.013 nan 8.230 nan 0.000 0.432 197 E N -0.480 119.613 120.200 -0.178 0.000 2.153 197 E HA -0.197 4.150 4.350 -0.004 0.000 0.194 197 E C 2.348 178.862 176.600 -0.143 0.000 0.988 197 E CA 1.188 57.508 56.400 -0.133 0.000 0.811 197 E CB -0.109 29.534 29.700 -0.095 0.000 0.746 197 E HN 0.196 nan 8.360 nan 0.000 0.466 198 S N -1.253 114.344 115.700 -0.171 0.000 2.383 198 S HA -0.143 4.324 4.470 -0.004 0.000 0.227 198 S C 1.864 176.348 174.600 -0.193 0.000 1.026 198 S CA 1.199 59.298 58.200 -0.169 0.000 0.981 198 S CB -0.273 62.822 63.200 -0.175 0.000 0.818 198 S HN 0.456 nan 8.310 nan 0.000 0.472 199 C N 1.705 120.834 119.300 -0.285 0.000 2.485 199 C HA 0.107 4.565 4.460 -0.004 0.000 0.278 199 C C 2.704 177.594 174.990 -0.167 0.000 1.356 199 C CA -0.097 58.764 59.018 -0.262 0.000 1.747 199 C CB -0.958 26.523 27.740 -0.431 0.000 2.001 199 C HN 0.612 nan 8.230 nan 0.000 0.501 200 Q N 1.436 121.141 119.800 -0.158 0.000 2.170 200 Q HA -0.193 4.144 4.340 -0.004 0.000 0.203 200 Q C 1.588 177.542 176.000 -0.076 0.000 0.976 200 Q CA 1.363 57.105 55.803 -0.101 0.000 0.858 200 Q CB -0.520 28.165 28.738 -0.088 0.000 0.907 200 Q HN 0.737 nan 8.270 nan 0.000 0.433 201 E N 1.067 121.218 120.200 -0.081 0.000 2.274 201 E HA -0.072 4.276 4.350 -0.004 0.000 0.194 201 E C 0.450 177.020 176.600 -0.050 0.000 0.996 201 E CA 0.155 56.518 56.400 -0.060 0.000 0.840 201 E CB 0.118 29.780 29.700 -0.063 0.000 0.772 201 E HN 0.227 nan 8.360 nan 0.000 0.491 202 D N 0.684 121.049 120.400 -0.057 0.000 2.422 202 D HA 0.006 4.644 4.640 -0.004 0.000 0.227 202 D C 0.453 176.738 176.300 -0.025 0.000 1.190 202 D CA 0.292 54.269 54.000 -0.038 0.000 0.905 202 D CB 0.662 41.438 40.800 -0.039 0.000 1.034 202 D HN 0.215 nan 8.370 nan 0.000 0.507 203 D N 3.684 124.074 120.400 -0.017 0.000 2.280 203 D HA -0.218 4.420 4.640 -0.004 0.000 0.206 203 D C 1.225 177.523 176.300 -0.004 0.000 0.988 203 D CA 1.269 55.262 54.000 -0.011 0.000 0.886 203 D CB -0.064 40.731 40.800 -0.008 0.000 0.914 203 D HN 0.497 nan 8.370 nan 0.000 0.473 204 N N -0.897 117.804 118.700 0.002 0.000 2.545 204 N HA 0.105 4.843 4.740 -0.004 0.000 0.190 204 N C 1.919 177.439 175.510 0.016 0.000 1.043 204 N CA 0.972 54.029 53.050 0.012 0.000 0.879 204 N CB 0.119 38.618 38.487 0.019 0.000 1.210 204 N HN 0.599 nan 8.380 nan 0.000 0.437 205 I N 0.704 121.283 120.570 0.016 0.000 3.535 205 I HA 0.176 4.344 4.170 -0.004 0.000 0.307 205 I C 1.596 177.708 176.117 -0.008 0.000 1.200 205 I CA 0.732 62.043 61.300 0.018 0.000 1.193 205 I CB -1.121 36.894 38.000 0.025 0.000 1.003 205 I HN 0.096 nan 8.210 nan 0.000 0.505 206 M N -1.840 117.755 119.600 -0.008 0.000 2.227 206 M HA 0.190 4.667 4.480 -0.004 0.000 0.226 206 M C 2.121 178.419 176.300 -0.004 0.000 1.423 206 M CA 0.439 55.730 55.300 -0.015 0.000 1.055 206 M CB -0.223 32.363 32.600 -0.023 0.000 1.572 206 M HN 0.545 nan 8.290 nan 0.000 0.567 207 R N 1.096 121.597 120.500 0.002 0.000 2.075 207 R HA -0.017 4.321 4.340 -0.004 0.000 0.232 207 R C 2.290 178.599 176.300 0.014 0.000 1.126 207 R CA 1.925 58.029 56.100 0.007 0.000 0.963 207 R CB -0.280 30.024 30.300 0.008 0.000 0.858 207 R HN 0.477 nan 8.270 nan 0.000 0.435 208 S N 0.478 116.190 115.700 0.020 0.000 2.428 208 S HA -0.146 4.322 4.470 -0.004 0.000 0.240 208 S C 1.415 176.031 174.600 0.027 0.000 1.036 208 S CA 1.188 59.406 58.200 0.030 0.000 1.009 208 S CB -0.154 63.072 63.200 0.043 0.000 0.803 208 S HN 0.132 nan 8.310 nan 0.000 0.486 209 L N 0.129 121.362 121.223 0.017 0.000 3.034 209 L HA 0.310 4.648 4.340 -0.004 0.000 0.245 209 L C 0.727 177.600 176.870 0.004 0.000 1.295 209 L CA 0.483 55.330 54.840 0.012 0.000 1.068 209 L CB -0.323 41.739 42.059 0.004 0.000 1.426 209 L HN 0.558 nan 8.230 nan 0.000 0.531 210 Q N -1.161 118.642 119.800 0.006 0.000 1.962 210 Q HA 0.169 4.506 4.340 -0.004 0.000 0.152 210 Q C 0.851 176.854 176.000 0.005 0.000 0.582 210 Q CA 0.076 55.880 55.803 0.002 0.000 0.862 210 Q CB 0.535 29.272 28.738 -0.000 0.000 1.048 210 Q HN 0.217 nan 8.270 nan 0.000 0.288 211 L N 0.000 121.228 121.223 0.008 0.000 2.949 211 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 211 L CA 0.000 54.846 54.840 0.010 0.000 0.813 211 L CB 0.000 42.066 42.059 0.011 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502